CID 174013345

C23H21BF2O5 — CID 174013345

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)CC(F)(F)C1C2C(=O)OCc1ccccc1
InChIInChI=1S/C23H21BF2O5/c24-20-18-19(21(28)30-13-16-9-5-2-6-10-16)22(31-20,14-23(18,25)26)11-17(27)29-12-15-7-3-1-4-8-15/h1-10,18-20H,11-14H2/t18?,19?,20-,22+/m1/s1
InChIKeyDIHCHAVLBYAKGL-PELUFGRGSA-N
MW426.22 g/mol
LogP3.40
Rot. Bonds7

About CID 174013345

CID 174013345 (PubChem CID 174013345) has the molecular formula C23H21BF2O5 and a molecular weight of 426.22 g/mol.

Molecular Properties

Compound NameCID 174013345
PubChem CID174013345
Molecular FormulaC23H21BF2O5
Molecular Weight426.22 g/mol
Exact Mass426.15
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)CC(F)(F)C1C2C(=O)OCc1ccccc1
InChIInChI=1S/C23H21BF2O5/c24-20-18-19(21(28)30-13-16-9-5-2-6-10-16)22(31-20,14-23(18,25)26)11-17(27)29-12-15-7-3-1-4-8-15/h1-10,18-20H,11-14H2/t18?,19?,20-,22+/m1/s1
InChIKeyDIHCHAVLBYAKGL-PELUFGRGSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174013345?
The IUPAC name of CID 174013345 (CID 174013345) is not available.
What is the SMILES notation for CID 174013345?
The canonical SMILES for CID 174013345 is [B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)CC(F)(F)C1C2C(=O)OCc1ccccc1.
What is the InChIKey of CID 174013345?
The InChIKey is DIHCHAVLBYAKGL-PELUFGRGSA-N. The full InChI is InChI=1S/C23H21BF2O5/c24-20-18-19(21(28)30-13-16-9-5-2-6-10-16)22(31-20,14-23(18,25)26)11-17(27)29-12-15-7-3-1-4-8-15/h1-10,18-20H,11-14H2/t18?,19?,20-,22+/m1/s1.
What are the key properties of CID 174013345?
CID 174013345 has a molecular weight of 426.22 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174013345 is sourced from PubChem (CID 174013345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).